(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid

C24H30N8O10S2 — CID 164578806

About (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid

(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid (PubChem CID 164578806) has the molecular formula C24H30N8O10S2 and a molecular weight of 654.68 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
• PubChem CID: 164578806
• Molecular Formula: C24H30N8O10S2
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.15
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid
• SMILES: Cc1sc(N)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/C2CNC2)cc1)C(=O)O)C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C
• InChI: InChI=1S/C24H30N8O10S2/c1-11-16(29-23(26)43-11)17(20(33)30-18-21(34)32(24(18,2)3)42-44(37,38)39)31-41-15(22(35)36)10-40-14-6-4-12(5-7-14)19(25)28-13-8-27-9-13/h4-7,13,15,18,27H,8-10H2,1-3H3,(H2,25,28)(H2,26,29)(H,30,33)(H,35,36)(H,37,38,39)/b31-17-/t15-,18+/m0/s1
• InChIKey: NZUFGLZAOHQCKH-FXVJKJHRSA-N
• XLogP: -1.20
• TPSA: 270.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid (CID 164578806) is (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid is Cc1sc(N)nc1/C(=N/O[C@@H](COc1ccc(/C(N)=N/C2CNC2)cc1)C(=O)O)C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

The InChIKey is NZUFGLZAOHQCKH-FXVJKJHRSA-N. The full InChI is InChI=1S/C24H30N8O10S2/c1-11-16(29-23(26)43-11)17(20(33)30-18-21(34)32(24(18,2)3)42-44(37,38)39)31-41-15(22(35)36)10-40-14-6-4-12(5-7-14)19(25)28-13-8-27-9-13/h4-7,13,15,18,27H,8-10H2,1-3H3,(H2,25,28)(H2,26,29)(H,30,33)(H,35,36)(H,37,38,39)/b31-17-/t15-,18+/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid?

(2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid has a molecular weight of 654.68 g/mol, XLogP of -1.20, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-5-methyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-3-[4-[N'-(azetidin-3-yl)carbamimidoyl]phenoxy]propanoic acid is sourced from PubChem (CID 164578806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).